ENERGETICS OF THE STONE-WALES PYRACYLENE TRANSFORMATION

被引：18

作者：

FOWLER, PW ^{[1
]}

BAKER, J ^{[1
]}

机构：

[1] UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1992年 / 10期

关键词：

D O I：

10.1039/p29920001665

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Semiempirical and ab initio calculations show that the Stone-Wales (pyracylene) rearrangement of the chiral form of the C28 fullerene cage has a large activation energy [525 (PM3) or 664 (STO-3G) kJ mol-1] and proceeds via a totally asymmetric transition state.

引用

页码：1665 / 1666

页数：2

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